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CHEMDIV-ZINC06901839

 MMsINC code: MMs01059534
Type: Neutral
Formula: C20H20FN5O
SMILES:   Fc1cc(-n2ncc(C(=O)Nc3ncccc3)c2C2CCNCC2)ccc1
InChI:   InChI=1/C20H20FN5O/c21-15-4-3-5-16(12-15)26-19(14-7-10-22-11-8-14)17(13-24-26)20(27)25-18-6-1-2-9-23-18/h1-6,9,12-14,22H,7-8,10-11H2,(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.412 g/mol  logS: -3.23871  SlogP: 3.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625867  Sterimol/B1: 3.37011  Sterimol/B2: 3.7326  Sterimol/B3: 4.02159
  Sterimol/B4: 6.74048  Sterimol/L: 17.4667 
 
 Surface and Volume Properties
  Accessible surface: 601.637  Positive charged surface: 400.935  Negative charged surface: 200.703  Volume: 339.875
  Hydrophobic surface: 531.532  Hydrophilic surface: 70.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01059535
CHEMDIV-ZINC06901839